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NCID-ZINC04722209

 MMsINC code: MMs02397481
Type: Neutral
Formula: C13H18N4O5
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)CN(CC)CC
InChI:   InChI=1/C13H18N4O5/c1-3-15(4-2)8-11-9-16(13(18)22-11)14-7-10-5-6-12(21-10)17(19)20/h5-7,11H,3-4,8-9H2,1-2H3/b14-7-/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.31 g/mol  logS: -3.29529  SlogP: 1.6843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821717  Sterimol/B1: 2.11878  Sterimol/B2: 3.65795  Sterimol/B3: 5.05678
  Sterimol/B4: 6.90336  Sterimol/L: 13.4304 
 
 Surface and Volume Properties
  Accessible surface: 493.671  Positive charged surface: 309.694  Negative charged surface: 183.977  Volume: 276
  Hydrophobic surface: 299.433  Hydrophilic surface: 194.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02397482
NCID-ZINC04722209